4-(2-pyren-4-ylethynyl)pyrene

C34H18 — CID 86240868

IUPAC4-(2-pyren-4-ylethynyl)pyrene
SMILESC(#Cc1cc2cccc3ccc4cccc1c4c32)c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C34H18/c1-5-21-13-15-23-7-3-11-29-25(19-27(9-1)31(21)33(23)29)17-18-26-20-28-10-2-6-22-14-16-24-8-4-12-30(26)34(24)32(22)28/h1-16,19-20H
InChIKeyVKIZBWZXGBKTDP-UHFFFAOYSA-N
MW426.52 g/mol
LogP8.88
Rot. Bonds

About 4-(2-pyren-4-ylethynyl)pyrene

4-(2-pyren-4-ylethynyl)pyrene (PubChem CID 86240868) has the molecular formula C34H18 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-(2-pyren-4-ylethynyl)pyrene.

Molecular Properties

Compound Name4-(2-pyren-4-ylethynyl)pyrene
PubChem CID86240868
Molecular FormulaC34H18
Molecular Weight426.52 g/mol
Exact Mass426.14
IUPAC Name4-(2-pyren-4-ylethynyl)pyrene
SMILESC(#Cc1cc2cccc3ccc4cccc1c4c32)c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C34H18/c1-5-21-13-15-23-7-3-11-29-25(19-27(9-1)31(21)33(23)29)17-18-26-20-28-10-2-6-22-14-16-24-8-4-12-30(26)34(24)32(22)28/h1-16,19-20H
InChIKeyVKIZBWZXGBKTDP-UHFFFAOYSA-N
XLogP8.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
4-bromopyrene
CID 3014036
octacyclo[19.7.1.114,18.02,19.04,17.07,16.010,15.025,29]triaconta-1(28),2,4(17),5,7(16),8,10(15),11,13,18(30),19,21,23,25(29),26-pentadecaene
CID 21087928
4-fluoropyrene
CID 15263498
pyrene-1,2-dicarbonitrile
CID 118251571
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile
CID 102099148
1-pyren-4-ylpyrene
CID 71343129
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 102419347
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyren-4-ylethynyl)pyrene?
The IUPAC name of 4-(2-pyren-4-ylethynyl)pyrene (CID 86240868) is 4-(2-pyren-4-ylethynyl)pyrene.
What is the SMILES notation for 4-(2-pyren-4-ylethynyl)pyrene?
The canonical SMILES for 4-(2-pyren-4-ylethynyl)pyrene is C(#Cc1cc2cccc3ccc4cccc1c4c32)c1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of 4-(2-pyren-4-ylethynyl)pyrene?
The InChIKey is VKIZBWZXGBKTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18/c1-5-21-13-15-23-7-3-11-29-25(19-27(9-1)31(21)33(23)29)17-18-26-20-28-10-2-6-22-14-16-24-8-4-12-30(26)34(24)32(22)28/h1-16,19-20H.
What are the key properties of 4-(2-pyren-4-ylethynyl)pyrene?
4-(2-pyren-4-ylethynyl)pyrene has a molecular weight of 426.52 g/mol, XLogP of 8.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyren-4-ylethynyl)pyrene is sourced from PubChem (CID 86240868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).